This module is used to save parameters for special minimization
This function sets the mass of hydrogen and no lj atoms to zero, to freeze them
| parameters |
explanation |
| self |
the Molecule instance |
| return |
the string to write |
This function sets all the lj parameters to zero
| parameters |
explanation |
| self |
the Molecule instance |
| return |
the string to write |
This function sets all the charge parameters to zero
| parameters |
explanation |
| self |
the Molecule instance |
| return |
the string to write |
This function saves parameters to only minimize bonded force when saving SPONGE inputs
This function does not save parameters to only minimize bonded force when saving SPONGE inputs